4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 98992
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: OC(=O)CC(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)
• InChIKey: ASQMUMZEQLWJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: (+/-)-3-Hydroxy-4,4,4-trifluorobutyric acid; (+/-)-3-Hydroxy-3-(trifluoromethyl)propanoic acid; (+/-)-3-Hydroxy-4,4,4-trifluorobutanoic acid 97+%

Database IDs

• CAS Number: 86884-21-1
• MDL Number: MFCD00088012
• PubChem SID: 162085294
• PubChem CID: 228892

CALCULATED PROPERTIES

• Acid pKa: 3.3585994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9158262
• LogD (pH = 7.4): -3.2017713
• Log P: 0.21128228
• Molar Refractivity: 24.1656 cm^3
• Polarizability: 9.312785 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-79°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC6418

Racemic mixture